3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one

C18H21F2N5O2 — CID 126896553

IUPAC3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1NCCC1N1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)10-27-18-13-9-12(1-2-14(13)22-11-23-18)24-5-7-25(8-6-24)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26)
InChIKeyACQNMFYULPTGAU-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.28
Rot. Bonds5

About 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one

3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one (PubChem CID 126896553) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
PubChem CID126896553
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1NCCC1N1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)10-27-18-13-9-12(1-2-14(13)22-11-23-18)24-5-7-25(8-6-24)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26)
InChIKeyACQNMFYULPTGAU-UHFFFAOYSA-N
XLogP1.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]pyrrolidin-2-one
CID 126894874
3-[4-(4-propan-2-yloxyquinazolin-6-yl)piperazin-1-yl]piperidin-2-one
CID 126895204
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
4-(2,2-difluoroethoxy)-6-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]quinazoline
CID 126896570
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126896557
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpyrazin-2-one
CID 126896494
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126896518
4-(2,2-difluoroethoxy)-6-[4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126896504
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 126896543
[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 126896440
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 126896530
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 126896472

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one (CID 126896553) is 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one is O=C1NCCC1N1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1.
What is the InChIKey of 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is ACQNMFYULPTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c19-16(20)10-27-18-13-9-12(1-2-14(13)22-11-23-18)24-5-7-25(8-6-24)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26).
What are the key properties of 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one?
3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 377.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 126896553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).